Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88970/Gau-13792.inp" -scrdir="/home/scan-user-1/run/88970/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13793. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626932.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- [N(CH3)3(CH2CN)]+ Frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.58478 -0.89413 -1.23218 H 0.36424 -1.4295 -1.22506 H -1.41552 -1.5989 -1.2065 H -0.65636 -0.2628 -2.11839 C 0.46876 1.00139 -0.00433 H 0.35655 1.62254 -0.89732 H 0.35314 1.63372 0.88033 C -1.97463 0.73985 -0.00635 H -2.79172 0.01885 -0.00364 H -2.02783 1.3657 0.88498 H -2.02494 1.35567 -0.9048 C -0.58829 -0.87958 1.24262 H 0.36068 -1.41509 1.24439 H -0.66223 -0.2379 2.12117 H -1.41902 -1.58456 1.22296 N -0.6671 -0.0185 0.00001 C 1.77691 0.35327 0.00142 N 2.8064 -0.18043 -0.00075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584777 -0.894130 -1.232181 2 1 0 0.364236 -1.429498 -1.225064 3 1 0 -1.415518 -1.598899 -1.206495 4 1 0 -0.656364 -0.262804 -2.118392 5 6 0 0.468764 1.001387 -0.004331 6 1 0 0.356549 1.622536 -0.897323 7 1 0 0.353143 1.633716 0.880329 8 6 0 -1.974627 0.739854 -0.006351 9 1 0 -2.791721 0.018848 -0.003644 10 1 0 -2.027829 1.365697 0.884980 11 1 0 -2.024942 1.355669 -0.904804 12 6 0 -0.588293 -0.879580 1.242624 13 1 0 0.360677 -1.415087 1.244389 14 1 0 -0.662228 -0.237898 2.121173 15 1 0 -1.419020 -1.584559 1.222958 16 7 0 -0.667095 -0.018498 0.000010 17 6 0 1.776914 0.353265 0.001416 18 7 0 2.806399 -0.180431 -0.000749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089631 0.000000 3 H 1.089720 1.787894 0.000000 4 H 1.090444 1.789088 1.786903 0.000000 5 C 2.492097 2.722190 3.428878 2.708015 0.000000 6 H 2.707736 3.069590 3.689641 2.464043 1.093551 7 H 3.425259 3.716999 4.234713 3.688932 1.093541 8 C 2.470677 3.414913 2.687511 2.684000 2.457349 9 H 2.685784 3.680983 2.440879 3.018482 3.405311 10 H 3.416371 4.241153 3.679405 3.681464 2.675177 11 H 2.691254 3.683462 3.031813 2.442387 2.674871 12 C 2.474850 2.701704 2.683264 3.417817 2.492048 13 H 2.701607 2.469498 3.032406 3.697354 2.722192 14 H 3.417839 3.697410 3.673301 4.239642 2.707903 15 H 2.683349 3.032632 2.429498 3.673323 3.428860 16 N 1.513870 2.134331 2.124490 2.132470 1.526552 17 C 2.941996 2.584213 3.932126 3.285418 1.459915 18 N 3.677753 3.003877 4.614158 4.059794 2.619398 6 7 8 9 10 6 H 0.000000 7 H 1.777690 0.000000 8 C 2.647138 2.646451 0.000000 9 H 3.644459 3.644088 1.089725 0.000000 10 H 2.987947 2.396014 1.090404 1.785269 0.000000 11 H 2.396408 2.986519 1.090402 1.785253 1.789814 12 C 3.425301 2.708176 2.470714 2.686159 2.690993 13 H 3.716733 3.070472 3.414933 3.681218 3.683327 14 H 3.689233 2.464470 2.684166 3.019190 2.442244 15 H 4.234819 3.689885 2.687526 2.441265 3.031318 16 N 2.132146 2.132055 1.511548 2.124957 2.133252 17 C 2.106233 2.106933 3.771415 4.580861 4.035068 18 N 3.171167 3.175829 4.868795 5.601667 5.152163 11 12 13 14 15 11 H 0.000000 12 C 3.416394 0.000000 13 H 4.241143 1.089640 0.000000 14 H 3.681437 1.090445 1.789094 0.000000 15 H 3.679600 1.089720 1.787876 1.786902 0.000000 16 N 2.133254 1.513857 2.134304 2.132485 2.124509 17 C 4.034868 2.941889 2.584140 3.285157 3.932089 18 N 5.149638 3.682217 3.009369 4.066599 4.617705 16 17 18 16 N 0.000000 17 C 2.472123 0.000000 18 N 3.477267 1.159601 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584777 -0.894130 -1.232181 2 1 0 0.364236 -1.429498 -1.225064 3 1 0 -1.415518 -1.598899 -1.206495 4 1 0 -0.656364 -0.262804 -2.118392 5 6 0 0.468764 1.001387 -0.004331 6 1 0 0.356549 1.622536 -0.897323 7 1 0 0.353143 1.633716 0.880329 8 6 0 -1.974627 0.739854 -0.006351 9 1 0 -2.791721 0.018848 -0.003644 10 1 0 -2.027829 1.365697 0.884980 11 1 0 -2.024942 1.355669 -0.904804 12 6 0 -0.588293 -0.879580 1.242624 13 1 0 0.360677 -1.415087 1.244389 14 1 0 -0.662228 -0.237898 2.121173 15 1 0 -1.419020 -1.584559 1.222958 16 7 0 -0.667095 -0.018498 0.000010 17 6 0 1.776914 0.353265 0.001416 18 7 0 2.806399 -0.180431 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770994 1.7558952 1.7392247 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8949951754 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85138047. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393769057 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85045772. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.82D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.06D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.94D-04 2.81D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.03D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 5.14D-13 1.69D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.36D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 297 with 57 vectors. Isotropic polarizability for W= 0.000000 59.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47141 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42454 -10.40306 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93740 -0.83533 -0.74398 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66919 -0.65227 -0.61722 -0.60853 Alpha occ. eigenvalues -- -0.60034 -0.59334 -0.59179 -0.59115 -0.52552 Alpha occ. eigenvalues -- -0.50893 -0.50047 Alpha virt. eigenvalues -- -0.18186 -0.14117 -0.12375 -0.08297 -0.07806 Alpha virt. eigenvalues -- -0.07101 -0.06122 -0.04154 -0.03690 -0.03557 Alpha virt. eigenvalues -- -0.02107 -0.02013 -0.01685 0.00427 0.01280 Alpha virt. eigenvalues -- 0.02376 0.03356 0.03897 0.17190 0.27890 Alpha virt. eigenvalues -- 0.27962 0.28839 0.29385 0.34988 0.36055 Alpha virt. eigenvalues -- 0.39382 0.41904 0.44270 0.47135 0.49020 Alpha virt. eigenvalues -- 0.51990 0.52647 0.54759 0.57835 0.58836 Alpha virt. eigenvalues -- 0.60943 0.61921 0.63661 0.64218 0.66887 Alpha virt. eigenvalues -- 0.68202 0.68244 0.69544 0.71481 0.72658 Alpha virt. eigenvalues -- 0.73272 0.74520 0.77618 0.77828 0.80159 Alpha virt. eigenvalues -- 0.81831 0.82407 0.99779 1.02748 1.09781 Alpha virt. eigenvalues -- 1.24658 1.25265 1.26095 1.26315 1.29063 Alpha virt. eigenvalues -- 1.30731 1.34494 1.37101 1.45207 1.52372 Alpha virt. eigenvalues -- 1.55014 1.59995 1.60936 1.61372 1.63375 Alpha virt. eigenvalues -- 1.65736 1.66708 1.68683 1.68956 1.76407 Alpha virt. eigenvalues -- 1.77195 1.81553 1.81999 1.82646 1.83822 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89064 1.89077 1.90529 Alpha virt. eigenvalues -- 1.90856 1.92022 1.94655 1.97197 2.07528 Alpha virt. eigenvalues -- 2.10265 2.11239 2.16831 2.20413 2.21355 Alpha virt. eigenvalues -- 2.31457 2.38768 2.40799 2.43299 2.43651 Alpha virt. eigenvalues -- 2.45536 2.46551 2.47909 2.49443 2.53360 Alpha virt. eigenvalues -- 2.61619 2.65559 2.67033 2.67460 2.71164 Alpha virt. eigenvalues -- 2.71225 2.73176 2.76827 2.80016 2.94407 Alpha virt. eigenvalues -- 2.99817 3.03127 3.03360 3.15009 3.19418 Alpha virt. eigenvalues -- 3.20229 3.21969 3.22346 3.23276 3.29889 Alpha virt. eigenvalues -- 3.31092 3.90475 3.97329 4.09747 4.30695 Alpha virt. eigenvalues -- 4.32292 4.33542 4.54463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953242 0.387858 0.389960 0.388595 -0.042381 -0.002905 2 H 0.387858 0.469096 -0.020526 -0.021620 -0.006121 -0.000257 3 H 0.389960 -0.020526 0.490847 -0.022788 0.003880 -0.000047 4 H 0.388595 -0.021620 -0.022788 0.497755 -0.001313 0.003115 5 C -0.042381 -0.006121 0.003880 -0.001313 5.056717 0.386501 6 H -0.002905 -0.000257 -0.000047 0.003115 0.386501 0.471405 7 H 0.003576 0.000104 -0.000144 0.000015 0.386065 -0.020918 8 C -0.043515 0.003515 -0.002938 -0.002732 -0.045861 -0.002230 9 H -0.003001 -0.000007 0.002962 -0.000382 0.003616 -0.000018 10 H 0.003738 -0.000174 0.000031 0.000013 -0.003102 -0.000469 11 H -0.002942 0.000025 -0.000402 0.003115 -0.003095 0.003448 12 C -0.044237 -0.002665 -0.003305 0.003664 -0.042341 0.003572 13 H -0.002669 0.002645 -0.000364 0.000028 -0.006160 0.000105 14 H 0.003664 0.000028 0.000031 -0.000188 -0.001295 0.000015 15 H -0.003303 -0.000363 0.003295 0.000031 0.003878 -0.000145 16 N 0.229811 -0.027977 -0.028177 -0.029747 0.221181 -0.031002 17 C -0.005717 0.009706 0.000175 -0.001194 0.258674 -0.029456 18 N -0.001590 0.002239 0.000025 -0.000019 -0.080134 -0.000425 7 8 9 10 11 12 1 C 0.003576 -0.043515 -0.003001 0.003738 -0.002942 -0.044237 2 H 0.000104 0.003515 -0.000007 -0.000174 0.000025 -0.002665 3 H -0.000144 -0.002938 0.002962 0.000031 -0.000402 -0.003305 4 H 0.000015 -0.002732 -0.000382 0.000013 0.003115 0.003664 5 C 0.386065 -0.045861 0.003616 -0.003102 -0.003095 -0.042341 6 H -0.020918 -0.002230 -0.000018 -0.000469 0.003448 0.003572 7 H 0.471732 -0.002253 -0.000018 0.003454 -0.000471 -0.002912 8 C -0.002253 4.926296 0.391930 0.389359 0.389360 -0.043496 9 H -0.000018 0.391930 0.488259 -0.022241 -0.022244 -0.003002 10 H 0.003454 0.389359 -0.022241 0.495982 -0.023102 -0.002943 11 H -0.000471 0.389360 -0.022244 -0.023102 0.495973 0.003738 12 C -0.002912 -0.043496 -0.003002 -0.002943 0.003738 4.953163 13 H -0.000259 0.003513 -0.000007 0.000025 -0.000174 0.387899 14 H 0.003112 -0.002733 -0.000381 0.003116 0.000013 0.388592 15 H -0.000047 -0.002934 0.002961 -0.000403 0.000031 0.389965 16 N -0.030999 0.234942 -0.028054 -0.028726 -0.028728 0.229822 17 C -0.029148 0.004178 -0.000215 0.000125 0.000126 -0.005763 18 N -0.000341 -0.000044 0.000000 0.000001 0.000001 -0.001574 13 14 15 16 17 18 1 C -0.002669 0.003664 -0.003303 0.229811 -0.005717 -0.001590 2 H 0.002645 0.000028 -0.000363 -0.027977 0.009706 0.002239 3 H -0.000364 0.000031 0.003295 -0.028177 0.000175 0.000025 4 H 0.000028 -0.000188 0.000031 -0.029747 -0.001194 -0.000019 5 C -0.006160 -0.001295 0.003878 0.221181 0.258674 -0.080134 6 H 0.000105 0.000015 -0.000145 -0.031002 -0.029456 -0.000425 7 H -0.000259 0.003112 -0.000047 -0.030999 -0.029148 -0.000341 8 C 0.003513 -0.002733 -0.002934 0.234942 0.004178 -0.000044 9 H -0.000007 -0.000381 0.002961 -0.028054 -0.000215 0.000000 10 H 0.000025 0.003116 -0.000403 -0.028726 0.000125 0.000001 11 H -0.000174 0.000013 0.000031 -0.028728 0.000126 0.000001 12 C 0.387899 0.388592 0.389965 0.229822 -0.005763 -0.001574 13 H 0.469173 -0.021634 -0.020523 -0.027983 0.009728 0.002210 14 H -0.021634 0.497760 -0.022783 -0.029753 -0.001202 -0.000019 15 H -0.020523 -0.022783 0.490796 -0.028171 0.000175 0.000025 16 N -0.027983 -0.029753 -0.028171 6.853246 -0.037491 -0.001081 17 C 0.009728 -0.001202 0.000175 -0.037491 4.680728 0.792452 18 N 0.002210 -0.000019 0.000025 -0.001081 0.792452 6.682739 Mulliken charges: 1 1 C -0.208186 2 H 0.204497 3 H 0.187484 4 H 0.183651 5 C -0.088708 6 H 0.219711 7 H 0.219453 8 C -0.194360 9 H 0.189840 10 H 0.185317 11 H 0.185327 12 C -0.208177 13 H 0.204445 14 H 0.183657 15 H 0.187514 16 N -0.411115 17 C 0.354118 18 N -0.394466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367446 5 C 0.350455 8 C 0.366124 12 C 0.367438 16 N -0.411115 17 C 0.354118 18 N -0.394466 APT charges: 1 1 C 0.163377 2 H 0.072556 3 H 0.059235 4 H 0.053171 5 C 0.364723 6 H 0.057220 7 H 0.057291 8 C 0.196323 9 H 0.057104 10 H 0.054131 11 H 0.054144 12 C 0.163519 13 H 0.072438 14 H 0.053191 15 H 0.059231 16 N -0.362034 17 C -0.058521 18 N -0.117099 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348340 5 C 0.479235 8 C 0.361702 12 C 0.348378 16 N -0.362034 17 C -0.058521 18 N -0.117099 Electronic spatial extent (au): = 802.3480 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6755 Y= 1.0107 Z= -0.0034 Tot= 5.7648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9057 YY= -33.6708 ZZ= -34.6173 XY= 1.8523 XZ= -0.0029 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5078 YY= 2.7271 ZZ= 1.7806 XY= 1.8523 XZ= -0.0029 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0611 YYY= 1.2386 ZZZ= 0.0100 XYY= -5.5392 XXY= 5.1582 XXZ= -0.0111 XZZ= -5.7500 YZZ= -0.9954 YYZ= -0.0202 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.5563 YYYY= -189.5641 ZZZZ= -178.0670 XXXY= 9.7932 XXXZ= 0.0458 YYYX= 3.1165 YYYZ= 0.1085 ZZZX= -0.0410 ZZZY= -0.0865 XXYY= -126.9094 XXZZ= -134.7560 YYZZ= -55.9428 XXYZ= -0.0665 YYXZ= -0.0213 ZZXY= 0.0514 N-N= 3.158949951754D+02 E-N=-1.330048983997D+03 KE= 3.033943579218D+02 Exact polarizability: 70.492 -4.172 54.496 -0.015 0.005 52.336 Approx polarizability: 102.588 -12.587 79.806 -0.061 0.026 72.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8225 0.0000 0.0005 0.0008 5.8158 17.0094 Low frequencies --- 91.9350 154.4722 212.7851 Diagonal vibrational polarizability: 6.5518989 7.1619849 21.1669456 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 91.9235 154.4676 212.7785 Red. masses -- 3.0580 5.4032 1.0718 Frc consts -- 0.0152 0.0760 0.0286 IR Inten -- 6.1613 8.5071 0.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.07 -0.19 -0.08 0.01 -0.02 0.01 -0.01 2 1 0.10 -0.10 0.24 -0.26 -0.21 0.01 -0.15 -0.22 0.12 3 1 0.08 0.07 -0.08 -0.28 0.04 0.01 -0.20 0.22 -0.17 4 1 0.37 -0.01 0.05 -0.10 -0.08 0.00 0.28 0.05 -0.01 5 6 0.00 0.00 0.19 0.04 -0.17 0.00 0.00 0.00 -0.02 6 1 -0.04 0.16 0.31 0.06 -0.16 0.00 -0.02 0.01 -0.01 7 1 0.04 -0.16 0.31 0.07 -0.16 0.00 0.02 -0.01 -0.01 8 6 0.00 0.00 -0.12 0.05 0.14 0.00 0.00 0.00 0.03 9 1 0.00 0.00 -0.11 -0.06 0.26 0.00 0.00 0.00 0.41 10 1 -0.07 0.09 -0.19 0.15 0.15 0.00 0.18 0.27 -0.15 11 1 0.07 -0.09 -0.19 0.15 0.14 0.00 -0.18 -0.27 -0.15 12 6 -0.15 0.01 0.07 -0.19 -0.08 -0.01 0.02 -0.01 -0.01 13 1 -0.10 0.10 0.24 -0.26 -0.21 0.00 0.15 0.22 0.12 14 1 -0.37 0.01 0.05 -0.10 -0.08 0.00 -0.28 -0.05 -0.01 15 1 -0.08 -0.07 -0.08 -0.28 0.03 -0.02 0.20 -0.22 -0.16 16 7 0.00 0.00 0.05 -0.06 -0.06 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 -0.02 0.08 -0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 -0.26 0.30 0.33 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 285.5959 287.9658 327.5326 Red. masses -- 1.0435 1.0491 2.9537 Frc consts -- 0.0501 0.0513 0.1867 IR Inten -- 0.0892 0.0787 0.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.16 -0.08 2 1 0.11 0.18 -0.12 -0.16 -0.32 0.23 -0.03 0.10 -0.09 3 1 0.14 -0.14 0.09 -0.22 0.26 -0.21 -0.04 0.20 -0.24 4 1 -0.21 -0.01 0.00 0.45 0.02 0.00 0.10 0.29 0.01 5 6 0.00 0.00 0.04 -0.02 0.01 0.00 0.05 -0.06 0.00 6 1 0.01 0.03 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 7 1 -0.01 -0.03 0.06 -0.03 0.01 -0.01 0.13 -0.04 0.00 8 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.16 -0.17 0.00 9 1 0.00 0.00 0.42 0.00 0.00 -0.03 0.00 -0.35 0.00 10 1 0.18 0.34 -0.25 0.00 -0.03 0.02 -0.30 -0.18 0.00 11 1 -0.18 -0.34 -0.24 0.03 0.02 0.02 -0.30 -0.19 0.00 12 6 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.16 0.08 13 1 -0.13 -0.23 -0.16 -0.14 -0.29 -0.21 -0.03 0.10 0.09 14 1 0.28 0.01 0.00 0.41 0.02 0.01 0.10 0.29 -0.01 15 1 -0.17 0.18 0.12 -0.20 0.24 0.19 -0.04 0.20 0.24 16 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 17 6 0.00 0.00 0.03 -0.01 0.03 0.00 0.02 -0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.2847 378.9962 416.6144 Red. masses -- 2.8657 2.6946 3.5696 Frc consts -- 0.2095 0.2280 0.3650 IR Inten -- 0.0338 0.0481 0.3493 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.02 0.05 0.00 -0.02 0.16 0.01 -0.01 2 1 0.28 0.20 0.10 0.05 -0.01 0.05 0.25 0.16 0.13 3 1 0.31 -0.09 -0.10 0.04 0.01 -0.09 0.27 -0.12 -0.15 4 1 0.19 0.06 0.03 0.13 0.01 -0.02 0.22 0.03 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.10 -0.12 -0.11 0.00 6 1 -0.12 -0.09 -0.18 0.22 -0.39 -0.40 -0.03 -0.09 0.00 7 1 0.12 0.09 -0.18 -0.22 0.38 -0.41 -0.03 -0.10 0.00 8 6 0.00 0.00 0.15 0.00 0.00 0.08 0.01 0.16 0.00 9 1 0.00 0.00 0.25 0.00 0.00 0.18 -0.13 0.32 0.00 10 1 0.12 -0.03 0.18 0.10 0.01 0.08 0.15 0.18 0.00 11 1 -0.12 0.03 0.18 -0.10 0.00 0.08 0.15 0.18 0.00 12 6 -0.19 -0.04 0.02 -0.05 0.00 -0.02 0.16 0.01 0.01 13 1 -0.28 -0.20 0.10 -0.05 0.01 0.05 0.24 0.16 -0.13 14 1 -0.19 -0.06 0.03 -0.13 -0.01 -0.02 0.22 0.03 0.00 15 1 -0.31 0.09 -0.10 -0.04 -0.01 -0.09 0.27 -0.11 0.16 16 7 0.00 0.00 0.03 0.00 0.00 -0.02 -0.08 -0.01 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 0.31 -0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 -0.16 -0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.5522 442.7157 570.6104 Red. masses -- 2.6520 2.2797 4.0850 Frc consts -- 0.2964 0.2633 0.7836 IR Inten -- 0.9399 0.0308 1.7708 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.18 -0.03 0.15 0.08 -0.05 0.03 0.07 2 1 0.03 -0.03 0.38 -0.04 0.14 -0.04 -0.14 -0.13 -0.09 3 1 0.05 -0.07 0.30 -0.04 0.16 -0.01 -0.16 0.16 0.31 4 1 0.08 -0.28 0.01 -0.05 0.28 0.17 -0.17 -0.05 0.02 5 6 0.06 0.07 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 6 1 0.14 0.07 -0.01 -0.05 -0.25 -0.25 0.11 0.11 -0.02 7 1 0.13 0.07 0.00 0.05 0.25 -0.26 0.11 0.10 0.02 8 6 -0.17 0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 9 1 -0.05 -0.11 0.00 0.00 0.00 -0.23 0.32 -0.26 0.00 10 1 -0.26 0.00 0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 11 1 -0.25 0.00 -0.01 0.20 -0.15 -0.25 0.10 -0.16 0.01 12 6 0.03 -0.05 -0.18 0.03 -0.15 0.09 -0.05 0.03 -0.07 13 1 0.04 -0.04 -0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 14 1 0.08 -0.29 0.00 0.05 -0.27 0.18 -0.17 -0.05 -0.02 15 1 0.05 -0.08 -0.30 0.04 -0.16 -0.01 -0.16 0.16 -0.31 16 7 -0.05 0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 17 6 0.03 -0.08 0.00 0.00 0.00 -0.03 -0.24 -0.22 0.00 18 7 0.07 -0.01 0.00 0.00 0.00 0.00 -0.09 0.12 0.00 13 14 15 A A A Frequencies -- 745.7754 895.4752 911.6766 Red. masses -- 4.2091 3.2347 2.6566 Frc consts -- 1.3793 1.5282 1.3009 IR Inten -- 0.2844 28.0326 19.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.16 -0.23 -0.05 0.02 0.05 -0.01 0.13 0.14 2 1 0.00 -0.19 -0.22 0.05 0.21 0.21 -0.02 0.11 0.21 3 1 -0.03 -0.11 -0.13 0.08 -0.16 -0.26 0.03 0.08 0.16 4 1 -0.02 -0.18 -0.24 0.09 0.10 0.10 0.02 -0.07 -0.01 5 6 0.14 0.27 0.00 0.06 0.25 0.00 0.00 0.00 -0.14 6 1 0.22 0.25 -0.03 0.00 0.19 -0.04 0.09 0.46 0.16 7 1 0.22 0.25 0.02 0.00 0.19 0.04 -0.09 -0.46 0.17 8 6 -0.13 0.08 0.00 0.14 -0.13 0.00 0.00 0.00 -0.05 9 1 -0.13 0.08 0.00 -0.17 0.22 0.00 0.00 0.00 0.08 10 1 -0.13 0.09 0.00 0.33 -0.07 -0.03 0.23 -0.15 0.07 11 1 -0.13 0.09 0.00 0.32 -0.07 0.03 -0.23 0.15 0.07 12 6 0.01 -0.16 0.23 -0.05 0.01 -0.05 0.01 -0.13 0.14 13 1 0.00 -0.19 0.23 0.05 0.20 -0.21 0.02 -0.11 0.21 14 1 -0.02 -0.18 0.25 0.09 0.10 -0.10 -0.03 0.07 -0.01 15 1 -0.03 -0.11 0.13 0.08 -0.16 0.27 -0.03 -0.07 0.16 16 7 0.02 0.04 0.00 -0.23 -0.11 0.00 0.00 0.00 -0.21 17 6 -0.06 -0.10 0.00 0.02 -0.07 0.00 0.00 0.00 0.07 18 7 0.00 0.03 0.00 0.07 -0.02 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 963.1684 990.3427 1008.5725 Red. masses -- 2.8888 2.9564 1.5822 Frc consts -- 1.5790 1.7084 0.9483 IR Inten -- 14.4802 20.2520 2.1707 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.12 -0.04 0.00 -0.02 0.02 0.06 0.02 2 1 -0.03 -0.10 -0.28 0.05 0.16 0.21 -0.06 -0.09 0.05 3 1 -0.06 0.11 -0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 4 1 -0.09 0.26 0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 5 6 0.17 0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 6 1 0.16 -0.01 -0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 7 1 0.16 0.00 0.03 0.47 -0.12 0.00 -0.12 0.45 -0.18 8 6 -0.18 0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 9 1 -0.38 0.26 0.00 0.17 -0.15 0.00 0.00 0.00 0.11 10 1 0.11 0.07 0.00 -0.09 -0.04 0.01 0.19 -0.13 0.06 11 1 0.11 0.07 0.00 -0.08 -0.05 -0.01 -0.19 0.13 0.06 12 6 0.03 0.02 -0.12 -0.04 0.00 0.02 -0.02 -0.06 0.02 13 1 -0.04 -0.10 0.28 0.05 0.15 -0.21 0.06 0.09 0.05 14 1 -0.09 0.26 -0.30 0.10 -0.05 0.07 0.06 0.18 -0.15 15 1 -0.06 0.11 0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 16 7 0.09 -0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 17 6 -0.06 0.00 0.00 -0.07 0.10 0.00 0.00 0.00 -0.08 18 7 -0.07 0.04 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7738 1139.8438 1140.4017 Red. masses -- 1.1923 1.3259 1.3148 Frc consts -- 0.8160 1.0149 1.0075 IR Inten -- 0.0105 0.9660 0.2018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.01 -0.03 0.03 0.09 0.04 -0.04 2 1 0.00 0.13 0.36 0.03 0.04 -0.07 -0.09 -0.28 -0.14 3 1 0.10 -0.11 0.09 0.00 -0.06 -0.16 -0.09 0.27 0.44 4 1 0.11 -0.26 -0.27 0.03 0.14 0.15 -0.18 -0.18 -0.17 5 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.01 -0.07 6 1 0.00 -0.01 0.00 -0.20 0.04 0.00 -0.24 0.11 0.05 7 1 0.00 0.01 0.00 -0.06 -0.02 0.02 0.30 -0.11 0.05 8 6 0.00 0.00 0.08 0.04 0.11 0.01 -0.01 -0.03 0.02 9 1 0.00 0.00 -0.18 0.44 -0.34 -0.01 -0.11 0.08 -0.04 10 1 -0.30 0.23 -0.10 -0.36 -0.01 0.07 0.01 0.06 -0.04 11 1 0.30 -0.23 -0.10 -0.33 -0.04 -0.08 0.16 -0.05 0.00 12 6 0.04 -0.05 -0.04 -0.05 -0.05 -0.05 -0.07 -0.02 -0.02 13 1 0.00 -0.12 0.36 0.07 0.17 0.00 0.07 0.23 -0.16 14 1 -0.11 0.25 -0.27 0.11 0.20 -0.22 0.14 0.09 -0.09 15 1 -0.10 0.12 0.09 0.05 -0.17 0.35 0.08 -0.21 0.31 16 7 0.00 0.00 0.00 0.03 -0.04 0.01 -0.01 0.01 0.05 17 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.05 18 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1221.4909 1259.1929 1295.4021 Red. masses -- 1.2953 1.8116 1.9391 Frc consts -- 1.1387 1.6924 1.9172 IR Inten -- 0.0151 1.1067 0.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.04 -0.06 0.09 -0.03 -0.09 -0.05 0.01 2 1 -0.01 -0.11 -0.20 -0.06 0.09 0.35 0.10 0.29 0.08 3 1 -0.06 0.12 0.02 0.17 -0.17 0.13 0.05 -0.23 -0.28 4 1 -0.09 0.08 0.11 0.16 -0.27 -0.31 0.24 0.13 0.12 5 6 0.00 0.00 0.01 0.05 0.04 0.00 -0.04 -0.03 0.00 6 1 0.48 0.05 -0.02 -0.23 -0.06 -0.03 0.04 0.05 0.04 7 1 -0.48 -0.05 -0.02 -0.23 -0.06 0.03 0.03 0.05 -0.04 8 6 0.00 0.00 0.10 -0.04 0.03 0.00 -0.07 -0.07 0.00 9 1 0.00 0.00 -0.19 0.02 -0.04 0.00 -0.28 0.17 0.00 10 1 -0.28 0.24 -0.08 -0.03 -0.01 0.03 0.26 0.08 -0.09 11 1 0.28 -0.24 -0.08 -0.02 -0.01 -0.03 0.26 0.09 0.09 12 6 -0.04 0.01 0.03 -0.06 0.09 0.03 -0.09 -0.05 -0.01 13 1 0.01 0.11 -0.20 -0.06 0.08 -0.35 0.10 0.29 -0.08 14 1 0.09 -0.08 0.11 0.16 -0.27 0.32 0.24 0.13 -0.12 15 1 0.06 -0.12 0.02 0.17 -0.17 -0.12 0.05 -0.22 0.29 16 7 0.00 0.00 -0.08 0.11 -0.14 0.00 0.17 0.12 0.00 17 6 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.4994 1393.7869 1454.1131 Red. masses -- 1.5001 1.3803 1.1412 Frc consts -- 1.5693 1.5799 1.4217 IR Inten -- 3.4591 8.2482 8.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.01 0.02 -0.01 0.00 0.05 0.05 2 1 -0.03 -0.05 0.14 -0.02 0.01 0.08 -0.13 -0.20 -0.34 3 1 0.03 -0.01 0.16 0.03 -0.04 0.07 0.15 -0.17 -0.32 4 1 -0.01 -0.04 -0.09 0.04 0.01 -0.01 0.03 -0.33 -0.22 5 6 0.00 0.00 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 6 1 0.56 0.20 0.02 0.63 0.19 0.01 0.03 0.02 0.01 7 1 -0.56 -0.20 0.02 0.63 0.19 -0.01 -0.03 -0.01 0.00 8 6 0.00 0.00 -0.07 -0.01 0.04 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.23 0.14 -0.14 0.00 -0.01 0.01 0.04 10 1 0.10 -0.17 0.06 0.05 -0.08 0.08 -0.01 -0.02 0.01 11 1 -0.10 0.17 0.06 0.05 -0.08 -0.08 0.00 0.02 0.01 12 6 -0.01 -0.01 -0.06 -0.01 0.02 0.01 0.00 -0.05 0.06 13 1 0.03 0.05 0.14 -0.02 0.01 -0.08 0.13 0.20 -0.34 14 1 0.01 0.04 -0.09 0.04 0.01 0.01 -0.03 0.33 -0.23 15 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 -0.15 0.16 -0.34 16 7 0.00 0.00 0.16 0.02 -0.08 0.00 0.00 0.00 0.04 17 6 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.7788 1475.9165 1485.5596 Red. masses -- 1.1433 1.0921 1.0430 Frc consts -- 1.4256 1.4016 1.3562 IR Inten -- 8.3946 2.5403 0.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 2 1 -0.07 -0.11 -0.23 0.00 0.01 -0.03 0.13 0.18 0.12 3 1 0.07 -0.07 -0.23 0.02 -0.02 0.15 -0.22 0.25 -0.26 4 1 -0.01 -0.20 -0.13 0.11 0.08 0.04 -0.28 -0.18 -0.09 5 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 6 1 -0.05 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 7 1 -0.05 -0.05 0.03 -0.15 0.45 -0.38 0.01 0.00 0.00 8 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 9 1 0.29 -0.36 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 10 1 0.42 -0.11 0.12 0.07 -0.21 0.17 -0.24 -0.10 0.03 11 1 0.42 -0.11 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 12 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 13 1 -0.06 -0.10 0.22 0.00 0.00 0.03 -0.13 -0.18 0.12 14 1 -0.01 -0.19 0.12 0.11 0.08 -0.04 0.28 0.18 -0.09 15 1 0.06 -0.06 0.22 0.02 -0.02 -0.15 0.22 -0.26 -0.26 16 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1494.7231 1495.9302 1502.5083 Red. masses -- 1.0644 1.0396 1.1297 Frc consts -- 1.4011 1.3706 1.5026 IR Inten -- 3.7557 0.2853 1.9558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 2 1 0.07 0.14 -0.31 -0.14 -0.25 0.30 0.17 0.26 0.21 3 1 -0.05 0.04 -0.02 0.10 -0.10 -0.22 -0.21 0.23 0.19 4 1 0.24 -0.18 -0.13 -0.39 0.06 0.06 -0.02 0.13 0.08 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 6 1 0.06 -0.11 -0.09 -0.01 -0.02 -0.01 -0.05 -0.18 -0.13 7 1 0.06 -0.11 0.09 0.02 -0.01 0.01 -0.05 -0.18 0.14 8 6 0.04 0.02 0.00 0.00 0.00 0.01 -0.04 0.04 0.00 9 1 -0.26 0.34 0.02 -0.03 0.04 -0.19 0.10 -0.12 0.00 10 1 -0.20 -0.34 0.23 0.10 0.00 0.01 0.22 -0.22 0.19 11 1 -0.17 -0.34 -0.23 -0.14 -0.09 -0.05 0.22 -0.22 -0.19 12 6 -0.01 0.01 -0.03 -0.03 -0.02 -0.02 0.00 -0.04 0.04 13 1 0.03 0.08 0.23 0.15 0.29 0.36 0.17 0.26 -0.21 14 1 0.14 -0.16 0.12 0.44 -0.10 0.10 -0.03 0.13 -0.08 15 1 -0.02 0.02 0.07 -0.11 0.11 -0.21 -0.21 0.22 -0.19 16 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.9666 1521.2737 1532.6198 Red. masses -- 1.0529 1.0573 1.0567 Frc consts -- 1.4314 1.4416 1.4624 IR Inten -- 34.7103 46.4062 60.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 0.01 2 1 -0.12 -0.20 0.03 -0.11 -0.18 -0.13 0.14 0.25 -0.28 3 1 0.17 -0.18 0.09 0.20 -0.24 0.33 -0.13 0.15 0.18 4 1 0.03 0.17 0.11 0.30 0.25 0.14 0.31 -0.12 -0.10 5 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 6 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.14 0.00 0.05 0.04 7 1 0.06 0.03 -0.01 -0.01 -0.18 0.14 0.00 0.05 -0.04 8 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 9 1 0.00 0.00 0.55 0.04 -0.04 0.01 0.15 -0.18 0.00 10 1 -0.39 -0.12 0.04 0.05 -0.03 0.03 0.02 0.27 -0.20 11 1 0.39 0.12 0.04 0.06 -0.03 -0.02 0.01 0.28 0.20 12 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.01 13 1 0.12 0.21 0.02 -0.11 -0.18 0.13 0.14 0.25 0.27 14 1 -0.04 -0.17 0.11 0.30 0.24 -0.14 0.31 -0.12 0.10 15 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.13 0.15 -0.18 16 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.4410 3087.0496 3089.5676 Red. masses -- 12.6098 1.0411 1.0445 Frc consts -- 42.2406 5.8456 5.8741 IR Inten -- 7.6707 0.6977 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 2 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.17 -0.10 0.00 3 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.16 -0.13 0.01 4 1 0.00 0.00 0.00 0.00 -0.04 0.05 -0.02 0.14 -0.19 5 6 -0.09 0.05 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 6 1 -0.04 0.04 0.01 0.05 -0.24 0.35 0.06 -0.28 0.41 7 1 -0.05 0.04 -0.01 0.05 -0.24 -0.35 0.06 -0.28 -0.41 8 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 9 1 0.00 0.00 0.00 -0.31 -0.28 0.00 0.19 0.18 0.00 10 1 0.00 0.00 0.00 -0.02 0.26 0.38 0.01 -0.15 -0.22 11 1 0.00 0.00 0.00 -0.01 0.26 -0.38 0.01 -0.15 0.22 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 13 1 0.00 0.00 0.00 -0.05 0.03 0.00 0.18 -0.10 0.00 14 1 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.02 0.15 0.19 15 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.16 -0.14 -0.01 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.71 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.6572 3096.9622 3144.6911 Red. masses -- 1.0302 1.0352 1.1090 Frc consts -- 5.7979 5.8499 6.4617 IR Inten -- 0.4456 0.3209 2.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.00 2 1 0.34 -0.19 0.01 0.29 -0.16 0.01 -0.01 0.01 0.00 3 1 -0.31 -0.26 0.02 -0.25 -0.21 0.01 0.01 0.01 0.00 4 1 -0.03 0.26 -0.35 -0.02 0.21 -0.29 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.10 6 1 0.00 -0.01 0.01 -0.02 0.13 -0.19 0.08 -0.40 0.57 7 1 0.00 0.00 0.00 -0.03 0.13 0.19 -0.08 0.41 0.57 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.17 -0.16 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 0.15 0.21 0.00 -0.02 -0.02 11 1 0.00 -0.01 0.01 -0.01 0.14 -0.21 0.00 0.02 -0.02 12 6 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 -0.34 0.19 0.01 0.29 -0.16 0.00 0.01 -0.01 0.00 14 1 0.03 -0.26 -0.34 -0.02 0.22 0.29 0.00 -0.01 -0.01 15 1 0.30 0.26 0.01 -0.25 -0.21 -0.01 -0.01 -0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.1381 3191.9799 3193.2671 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6475 6.6624 6.6636 IR Inten -- 0.0143 0.0716 0.1545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.04 -0.02 0.01 0.05 -0.03 2 1 -0.10 0.05 0.00 0.09 -0.04 0.00 0.14 -0.07 0.00 3 1 0.14 0.11 0.00 -0.23 -0.19 0.01 -0.28 -0.23 0.01 4 1 -0.02 0.14 -0.20 0.03 -0.21 0.28 0.03 -0.28 0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 8 6 0.00 0.00 -0.09 -0.04 -0.06 0.00 0.00 0.00 -0.04 9 1 0.01 0.00 -0.01 0.47 0.42 0.00 0.00 0.00 -0.01 10 1 -0.02 0.36 0.51 -0.01 0.15 0.23 -0.01 0.19 0.27 11 1 0.02 -0.35 0.51 -0.01 0.16 -0.25 0.01 -0.18 0.27 12 6 0.00 0.03 0.02 0.01 0.04 0.02 -0.01 -0.05 -0.03 13 1 0.10 -0.05 0.00 0.08 -0.04 0.00 -0.14 0.07 0.00 14 1 0.02 -0.15 -0.20 0.03 -0.21 -0.27 -0.04 0.29 0.39 15 1 -0.14 -0.12 0.00 -0.23 -0.18 -0.01 0.28 0.23 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.6499 3198.3210 3202.3411 Red. masses -- 1.1089 1.1099 1.1092 Frc consts -- 6.6762 6.6891 6.7020 IR Inten -- 0.0547 0.0011 0.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 2 1 -0.24 0.13 0.00 0.48 -0.27 0.01 0.45 -0.25 0.01 3 1 0.17 0.14 0.00 0.31 0.27 -0.02 0.35 0.30 -0.02 4 1 -0.03 0.25 -0.34 0.00 -0.07 0.10 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 9 1 0.39 0.35 0.00 0.00 0.00 0.00 0.12 0.11 0.00 10 1 -0.01 0.13 0.20 0.00 0.01 0.02 0.00 0.03 0.05 11 1 -0.01 0.13 -0.21 0.00 -0.01 0.02 0.00 0.03 -0.06 12 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 13 1 -0.24 0.13 0.00 -0.48 0.27 0.01 0.45 -0.25 -0.01 14 1 -0.03 0.25 0.33 0.00 0.07 0.10 -0.01 -0.03 -0.04 15 1 0.17 0.13 0.00 -0.32 -0.27 -0.02 0.35 0.30 0.02 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.105011027.818281037.66997 X 1.00000 -0.00311 0.00000 Y 0.00311 0.99999 -0.00079 Z 0.00000 0.00079 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21487 0.08427 0.08347 Rotational constants (GHZ): 4.47710 1.75590 1.73922 Zero-point vibrational energy 426671.4 (Joules/Mol) 101.97692 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.26 222.24 306.14 410.91 414.32 (Kelvin) 471.25 506.86 545.29 599.41 626.66 636.97 820.98 1073.00 1288.39 1311.70 1385.78 1424.88 1451.11 1550.67 1639.98 1640.78 1757.45 1811.70 1863.79 1917.17 2005.35 2092.14 2093.10 2123.51 2137.39 2150.57 2152.31 2161.77 2185.45 2188.77 2205.10 3430.67 4441.57 4445.19 4446.76 4455.83 4524.50 4588.45 4592.54 4594.39 4599.26 4601.66 4607.45 Zero-point correction= 0.162511 (Hartree/Particle) Thermal correction to Energy= 0.170733 Thermal correction to Enthalpy= 0.171677 Thermal correction to Gibbs Free Energy= 0.130679 Sum of electronic and zero-point Energies= -306.231258 Sum of electronic and thermal Energies= -306.223036 Sum of electronic and thermal Enthalpies= -306.222092 Sum of electronic and thermal Free Energies= -306.263090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.137 30.266 86.287 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.555 Vibrational 105.359 24.304 19.042 Vibration 1 0.602 1.955 3.619 Vibration 2 0.620 1.898 2.616 Vibration 3 0.644 1.821 2.020 Vibration 4 0.683 1.700 1.500 Vibration 5 0.685 1.696 1.486 Vibration 6 0.711 1.620 1.272 Vibration 7 0.729 1.571 1.156 Vibration 8 0.749 1.515 1.043 Vibration 9 0.780 1.434 0.904 Vibration 10 0.796 1.393 0.841 Vibration 11 0.802 1.377 0.818 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.779411D-60 -60.108234 -138.404323 Total V=0 0.437804D+15 14.641280 33.712793 Vib (Bot) 0.856463D-73 -73.067291 -168.243656 Vib (Bot) 1 0.223594D+01 0.349460 0.804662 Vib (Bot) 2 0.131098D+01 0.117596 0.270775 Vib (Bot) 3 0.932396D+00 -0.030400 -0.069998 Vib (Bot) 4 0.671192D+00 -0.173153 -0.398700 Vib (Bot) 5 0.664818D+00 -0.177297 -0.408242 Vib (Bot) 6 0.571329D+00 -0.243113 -0.559789 Vib (Bot) 7 0.522945D+00 -0.281544 -0.648280 Vib (Bot) 8 0.477399D+00 -0.321118 -0.739403 Vib (Bot) 9 0.422555D+00 -0.374116 -0.861435 Vib (Bot) 10 0.398302D+00 -0.399787 -0.920544 Vib (Bot) 11 0.389634D+00 -0.409344 -0.942548 Vib (Bot) 12 0.269558D+00 -0.569348 -1.310972 Vib (V=0) 0.481085D+02 1.682222 3.873460 Vib (V=0) 1 0.279116D+01 0.445785 1.026459 Vib (V=0) 2 0.190309D+01 0.279460 0.643480 Vib (V=0) 3 0.155800D+01 0.192567 0.443402 Vib (V=0) 4 0.133696D+01 0.126118 0.290397 Vib (V=0) 5 0.133186D+01 0.124457 0.286573 Vib (V=0) 6 0.125922D+01 0.100102 0.230494 Vib (V=0) 7 0.122351D+01 0.087609 0.201726 Vib (V=0) 8 0.119131D+01 0.076025 0.175054 Vib (V=0) 9 0.115464D+01 0.062446 0.143788 Vib (V=0) 10 0.113925D+01 0.056620 0.130373 Vib (V=0) 11 0.113389D+01 0.054570 0.125653 Vib (V=0) 12 0.106803D+01 0.028585 0.065819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234716D+06 5.370543 12.366133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001563 -0.000010728 -0.000008330 2 1 0.000003828 0.000003751 0.000000380 3 1 0.000005060 -0.000000811 -0.000001653 4 1 0.000000443 -0.000000566 -0.000001457 5 6 -0.000036707 -0.000053463 0.000158857 6 1 -0.000002286 0.000003110 0.000001181 7 1 -0.000003735 0.000003452 0.000003842 8 6 -0.000014238 0.000001422 0.000002305 9 1 0.000002698 -0.000008480 -0.000000206 10 1 -0.000002734 -0.000005039 -0.000000957 11 1 -0.000001073 -0.000006303 -0.000000135 12 6 -0.000002565 -0.000008403 0.000011994 13 1 0.000003732 0.000002611 -0.000002416 14 1 0.000000865 -0.000000280 0.000000321 15 1 0.000004807 -0.000001357 -0.000000242 16 7 0.000024688 0.000018847 -0.000004710 17 6 0.000009871 0.000126348 -0.000360352 18 7 0.000005784 -0.000064111 0.000201578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360352 RMS 0.000064127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00105 0.00236 0.00327 0.00336 0.00612 Eigenvalues --- 0.01024 0.01212 0.01565 0.01716 0.02435 Eigenvalues --- 0.02932 0.05332 0.06361 0.06410 0.06555 Eigenvalues --- 0.06726 0.06882 0.07508 0.08050 0.08642 Eigenvalues --- 0.10273 0.10851 0.11021 0.11031 0.11910 Eigenvalues --- 0.12748 0.12761 0.15801 0.18568 0.19364 Eigenvalues --- 0.19870 0.23000 0.39729 0.42211 0.42500 Eigenvalues --- 0.55462 0.62423 0.65478 0.65731 0.76010 Eigenvalues --- 0.77900 0.83256 0.87320 0.90337 0.91569 Eigenvalues --- 0.93410 0.94016 2.74531 Angle between quadratic step and forces= 60.08 degrees. Linear search not attempted -- first point. TrRot= -0.000101 -0.000165 0.000322 -0.197208 -0.000208 0.197111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.10507 0.00000 0.00000 -0.00062 -0.00040 -1.10547 Y1 -1.68966 -0.00001 0.00000 0.00043 0.00027 -1.68939 Z1 -2.32848 -0.00001 0.00000 -0.00085 -0.00069 -2.32917 X2 0.68831 0.00000 0.00000 -0.00042 -0.00031 0.68800 Y2 -2.70136 0.00000 0.00000 0.00076 0.00044 -2.70092 Z2 -2.31504 0.00000 0.00000 -0.00178 -0.00121 -2.31624 X3 -2.67494 0.00001 0.00000 -0.00034 -0.00026 -2.67520 Y3 -3.02148 0.00000 0.00000 0.00014 0.00013 -3.02135 Z3 -2.27995 0.00000 0.00000 -0.00010 -0.00020 -2.28015 X4 -1.24035 0.00000 0.00000 -0.00171 -0.00104 -1.24139 Y4 -0.49663 0.00000 0.00000 0.00048 0.00027 -0.49635 Z4 -4.00318 0.00000 0.00000 -0.00073 -0.00064 -4.00382 X5 0.88584 -0.00004 0.00000 -0.00024 -0.00015 0.88568 Y5 1.89235 -0.00005 0.00000 0.00086 0.00060 1.89295 Z5 -0.00818 0.00016 0.00000 -0.00190 -0.00148 -0.00966 X6 0.67378 0.00000 0.00000 -0.00245 -0.00191 0.67187 Y6 3.06615 0.00000 0.00000 0.00167 0.00137 3.06752 Z6 -1.69569 0.00000 0.00000 -0.00105 -0.00072 -1.69641 X7 0.66734 0.00000 0.00000 0.00135 0.00121 0.66855 Y7 3.08728 0.00000 0.00000 0.00005 -0.00011 3.08716 Z7 1.66358 0.00000 0.00000 -0.00109 -0.00076 1.66282 X8 -3.73150 -0.00001 0.00000 -0.00013 -0.00009 -3.73160 Y8 1.39812 0.00000 0.00000 -0.00037 -0.00018 1.39794 Z8 -0.01200 0.00000 0.00000 0.00088 0.00038 -0.01162 X9 -5.27559 0.00000 0.00000 0.00035 0.00026 -5.27533 Y9 0.03562 -0.00001 0.00000 -0.00091 -0.00057 0.03505 Z9 -0.00689 0.00000 0.00000 0.00229 0.00154 -0.00535 X10 -3.83204 0.00000 0.00000 0.00075 0.00056 -3.83148 Y10 2.58079 -0.00001 0.00000 -0.00010 0.00018 2.58097 Z10 1.67237 0.00000 0.00000 0.00073 0.00016 1.67253 X11 -3.82659 0.00000 0.00000 -0.00173 -0.00123 -3.82782 Y11 2.56184 -0.00001 0.00000 -0.00078 -0.00065 2.56120 Z11 -1.70983 0.00000 0.00000 0.00069 0.00013 -1.70970 X12 -1.11171 0.00000 0.00000 0.00199 0.00125 -1.11046 Y12 -1.66217 -0.00001 0.00000 0.00022 0.00026 -1.66191 Z12 2.34822 0.00001 0.00000 -0.00074 -0.00058 2.34764 X13 0.68158 0.00000 0.00000 0.00238 0.00154 0.68312 Y13 -2.67413 0.00000 0.00000 0.00094 0.00081 -2.67332 Z13 2.35155 0.00000 0.00000 -0.00159 -0.00102 2.35053 X14 -1.25143 0.00000 0.00000 0.00228 0.00132 -1.25011 Y14 -0.44956 0.00000 0.00000 0.00015 0.00026 -0.44930 Z14 4.00844 0.00000 0.00000 -0.00066 -0.00057 4.00786 X15 -2.68156 0.00000 0.00000 0.00244 0.00158 -2.67998 Y15 -2.99438 0.00000 0.00000 -0.00031 -0.00012 -2.99450 Z15 2.31106 0.00000 0.00000 -0.00015 -0.00025 2.31080 X16 -1.26063 0.00002 0.00000 0.00033 0.00023 -1.26040 Y16 -0.03496 0.00002 0.00000 0.00032 0.00028 -0.03468 Z16 0.00002 0.00000 0.00000 -0.00066 -0.00060 -0.00058 X17 3.35788 0.00001 0.00000 -0.00012 -0.00016 3.35772 Y17 0.66757 0.00013 0.00000 0.00108 0.00059 0.66816 Z17 0.00268 -0.00036 0.00000 -0.00368 -0.00270 -0.00002 X18 5.30333 0.00001 0.00000 -0.00226 -0.00239 5.30093 Y18 -0.34097 -0.00006 0.00000 -0.00316 -0.00383 -0.34480 Z18 -0.00142 0.00020 0.00000 0.00779 0.00921 0.00779 Item Value Threshold Converged? 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THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 11 minutes 24.1 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 13:00:15 2014.